CID 471188

(2s)-n-[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)-3-thienyl]-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C33H37N5O5S
SMILES
CC(C)(C)NC(=O)C1=C(C=CS1)C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C33H37N5O5S/c1-33(2,3)38-32(43)29-22(15-16-44-29)18-27(39)25(17-20-9-5-4-6-10-20)36-31(42)26(19-28(34)40)37-30(41)24-14-13-21-11-7-8-12-23(21)35-24/h4-16,25-27,39H,17-19H2,1-3H3,(H2,34,40)(H,36,42)(H,37,41)(H,38,43)/t25-,26-,27+/m0/s1
InChIKey
PSXYZFUXHSWMJM-GMQQYTKMSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)thiophen-3-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

615.2515 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.25878 242.5
[M+Na]+ 638.24072 239.3
[M-H]- 614.24422 248.3
[M+NH4]+ 633.28532 242.5
[M+K]+ 654.21466 237.1
[M+H-H2O]+ 598.24876 233.0
[M+HCOO]- 660.24970 252.3
[M+CH3COO]- 674.26535 268.6
[M+Na-2H]- 636.22617 240.5
[M]+ 615.25095 244.0
[M]- 615.25205 244.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.